(3R,4R)-1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 778315
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-3-18(25)8-9-22(10-14(18)23)17(24)16-11(2)15(20-21-16)12-4-6-13(19)7-5-12/h4-7,14,23,25H,3,8-10H2,1-2H3,(H,20,21)/t14-,18-/m1/s1
• InChIKey: GKMAZFLBHBXRTP-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0768273
• LogD (pH = 7.4): 2.0768013
• Log P: 2.0768292
• Molar Refractivity: 97.0885 cm^3
• Polarizability: 37.961258 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3